GENERAL INFO
Title:
000066533
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 8 O 8 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1934.35628473
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
3.1764
0.0010
3.1764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.5263
-163.4925
-154.6414
-0.0034
24.9631
-0.0013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1934.35628464
Eh
Zero-point correction
0.195063
Eh
Thermal correction to Energy
0.217845
Eh
Thermal correction to Enthalpy
0.218790
Eh
Thermal correction to Gibbs Free Energy
0.141190
Eh
Sum of electronic and zero-point Energies
-1934.161221
Eh
Sum of electronic and thermal Energies
-1934.138439
Eh
Sum of electronic and thermal Enthalpies
-1934.137495
Eh
Sum of electronic and thermal Free Energies
-1934.215095
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4162
22.5549
32.0488
56.9410
63.1453
78.7107
104.5129
122.0555
133.7055
154.9354
158.8105
167.9515
176.1010
195.4202
199.8734
210.8036
237.6335
259.6811
287.9507
294.5978
294.9561
331.6882
348.3043
363.2081
366.6701
381.7412
386.4045
408.5827
410.6295
443.1143
450.6246
475.0128
485.0688
488.3826
533.4827
556.6917
583.8114
628.6791
646.1385
664.5154
678.8673
690.3846
736.5557
751.1820
793.8219
835.4929
840.7121
854.1298
872.4146
906.5741
911.3400
945.4008
957.0054
972.3266
972.3641
977.0301
1009.9485
1014.1233
1046.8560
1047.3550
1060.6433
1060.9304
1089.2499
1110.9245
1157.1346
1167.1586
1213.4258
1246.6865
1255.0700
1298.2775
1388.2448
1389.3710
1408.1231
1417.3629
1453.8669
1454.0392
1545.2978
1553.6961
1565.2574
1592.6409
1595.2468
1613.6952
3156.7207
3157.1790
3159.3392
3159.5299
3174.4454
3175.0779
3481.9376
3481.9607
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0003
-3.1765
0.0001
3.1765
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.7930
-162.4423
-155.3746
0.0041
-25.1701
-0.0016
Report data
This HTML file